Title: A theoretical study on the spectroscopy and the radiative and non-radiative relaxation rate constants of the S(0) (1)A(1)-S(1) (1)A(2) vibronic transitions of formaldehyde
Authors: Lin, Chih-Kai
Li, Ming-Chung
Yamaki, Masahiro
Hayashi, Michitoshi
Lin, Sheng Hsien
Department of Applied Chemistry
Issue Date: 1-Jan-2010
Abstract: We have carried out a close examination on the mathematical treatments and the first-principle computations concerning the vibronic transitions between the S(0) (1)A(1) and the S(1) (1)A(2) states of formaldehyde. The simulation of absorption spectrum was presented with peak intensities calculated according to vibronic-coupled transition dipole moments and Franck-Condon factors. The radiative and non-radiative transition rate constants from the excited to the ground states were calculated with formulas based on Fermi's golden rule. It is concluded that our simulated absorption spectrum between 300 and 360 nm, as well as the estimated relaxation rate constants, showed good agreements with experimental reports.
URI: http://dx.doi.org/10.1039/c004493h
ISSN: 1463-9076
DOI: 10.1039/c004493h
Volume: 12
Issue: 37
Begin Page: 11432
End Page: 11444
Appears in Collections:Articles